Detailed information for compound 1850174

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.916 | Formula: C24H22ClN5O4
  • H donors: 2 H acceptors: 5 LogP: 2.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1CCN(C1=O)Cc1ccc(c(c1)Cl)c1ccc(cc1)N1CCOc2c(C1=O)c(N)ncn2
  • InChi: 1S/C24H22ClN5O4/c25-18-11-14(12-29-8-7-19(31)23(29)32)1-6-17(18)15-2-4-16(5-3-15)30-9-10-34-22-20(24(30)33)21(26)27-13-28-22/h1-6,11,13,19,31H,7-10,12H2,(H2,26,27,28)/t19-/m0/s1
  • InChiKey: GIMSFPMDZZBLFX-IBGZPJMESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens diacylglycerol O-acyltransferase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00635 diacylglycerol O-acyltransferase [EC2.3.1.20], putative Get druggable targets OG5_128200 All targets in OG5_128200
Echinococcus multilocularis diacylglycerol O acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Candida albicans Acyl-CoA cholesterol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, putative Get druggable targets OG5_128200 All targets in OG5_128200
Neospora caninum sterol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, putative Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma mansoni diacylglycerol O-acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Candida albicans Acyl-CoA cholesterol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Neospora caninum diacylglycerol acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Echinococcus granulosus diacylglycerol O acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Cryptosporidium hominis acyl-CoA:diacylglycerol acyltransferase 1-related enzyme Get druggable targets OG5_128200 All targets in OG5_128200
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme Get druggable targets OG5_128200 All targets in OG5_128200
Loa Loa (eye worm) diacylglycerol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Brugia malayi diacylglycerol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium falciparum diacylglycerol O-acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium berghei diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium vivax diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium knowlesi diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128200 All targets in OG5_128200
Cryptosporidium parvum diacylglycerol acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium yoelii acyl transferase-related Get druggable targets OG5_128200 All targets in OG5_128200
Babesia bovis diacylglycerol acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Theileria parva diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0069 0.1993 0.2697
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.028 0.0379
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0 0.5
Trichomonas vaginalis porcupine, putative 0.0026 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.028 0.0379
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.1993 0.1993
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.3468 0.3468
Trypanosoma cruzi GUP1, putative 0.0026 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0185 0.7389 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0026 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.028 0.028
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0185 0.7389 0.7389
Leishmania major glycerol uptake protein, putative 0.0026 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0026 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0185 0.7389 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0153 0.5916 0.8006
Echinococcus granulosus tar DNA binding protein 0.0185 0.7389 1
Onchocerca volvulus 0.0026 0 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0153 0.5916 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0026 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0 0.5
Brugia malayi RNA binding protein 0.0185 0.7389 0.7389
Loa Loa (eye worm) RNA binding protein 0.0185 0.7389 0.7389
Schistosoma mansoni tar DNA-binding protein 0.0185 0.7389 1
Schistosoma mansoni tar DNA-binding protein 0.0185 0.7389 1
Brugia malayi diacylglycerol acyltransferase 0.0153 0.5916 0.5916
Trypanosoma cruzi glycerol uptake protein, putative 0.0026 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0185 0.7389 0.7389
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.3468 0.3468
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.028 0.028
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.3468 0.3468
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0153 0.5916 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.028 0.0379
Echinococcus granulosus GPCR family 2 0.0032 0.028 0.0379
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.028 0.0379
Trypanosoma cruzi glycerol uptake protein, putative 0.0026 0 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0153 0.5916 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0153 0.5916 0.8006
Loa Loa (eye worm) hypothetical protein 0.0101 0.3468 0.3468
Brugia malayi TAR-binding protein 0.0185 0.7389 0.7389
Brugia malayi Latrophilin receptor protein 2 0.0032 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0069 0.1993 0.1993
Trypanosoma cruzi glycerol uptake protein, putative 0.0026 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.028 0.0379
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.028 0.0379
Trichomonas vaginalis transmembrane protein nessy, putative 0.0026 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.028 0.0379
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0153 0.5916 0.5916
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0153 0.5916 1
Schistosoma mansoni tar DNA-binding protein 0.0185 0.7389 1
Schistosoma mansoni hypothetical protein 0.0032 0.028 0.0379
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.028 0.028
Entamoeba histolytica vacuolar protein sorting 26 0.0026 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0241 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0026 0 0.5
Trypanosoma cruzi GUP1, putative 0.0026 0 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0026 0 0.5
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0153 0.5916 0.8006
Loa Loa (eye worm) transcription factor SMAD2 0.0241 1 1
Echinococcus multilocularis GPCR, family 2 0.0032 0.028 0.0379
Entamoeba histolytica hypothetical protein 0.0026 0 0.5
Leishmania major glycerol uptake protein, putative 0.0026 0 0.5
Leishmania major glycerol uptake protein, putative 0.0026 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0026 0 0.5
Leishmania major glycerol uptake protein, putative 0.0026 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0185 0.7389 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.4721 0.4721
Brugia malayi RNA recognition motif domain containing protein 0.0185 0.7389 0.7389
Trichomonas vaginalis conserved hypothetical protein 0.0026 0 0.5
Leishmania major hypothetical protein, conserved 0.0026 0 0.5
Leishmania major glycerol uptake protein, putative 0.0026 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 12.3 % Fraction unbound in human plasma ChEMBL. No reference
IC50 (binding) = 7.2 Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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